NP-MRD: Showing NP-Card for tupisteroide A (NP0041901)

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Record Information

Version

2.0

Created at

2021-06-20 23:42:10 UTC

Updated at

2021-06-30 00:16:41 UTC

NP-MRD ID

NP0041901

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tupisteroide A

Provided By

JEOL Database JEOL Logo

Description

tupisteroide A is found in Tupistra chinensis. tupisteroide A was first documented in 2012 (Liu, C.-X., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101423D          

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     RDKit          3D

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M  END


  Mrv1652306212101423D          

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M  END
> <DATABASE_ID>
NP0041901

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=O)[C@]2(O[H])[C@@]([H])(O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])[C@]4([H])O[C@@]5(OC([H])([H])C(=C([H])[H])C([H])([H])C5([H])[H])[C@@]([H])(C([H])([H])[H])[C@]34[H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O13/c1-12-5-8-31(43-10-12)13(2)19-17(45-31)9-15-18-14(6-7-29(15,19)3)30(4)25(39)22(36)23(37)27(32(30,41)26(40)21(18)35)44-28-24(38)20(34)16(33)11-42-28/h13-25,27-28,33-39,41H,1,5-11H2,2-4H3/t13-,14-,15-,16+,17-,18+,19-,20-,21-,22+,23-,24+,25+,27-,28-,29-,30-,31+,32-/m0/s1

> <INCHI_KEY>
FNMDDCKYYLUPCV-ZQWIOMDRSA-N

> <FORMULA>
C32H48O13

> <MOLECULAR_WEIGHT>
640.723

> <EXACT_MASS>
640.309491606

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
67.05897773343551

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,14'S,15'S,16'S,17'S,18'R,20'S)-14',15',16',18',20'-pentahydroxy-7',9',13'-trimethyl-5-methylidene-17'-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-19'-one

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-1.2980841473333333

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.17469038917219

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.455521112814692

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4252295358706224

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999996

> <JCHEM_REFRACTIVITY>
152.67220000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,14'S,15'S,16'S,17'S,18'R,20'S)-14',15',16',18',20'-pentahydroxy-7',9',13'-trimethyl-5-methylidene-17'-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-19'-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 99  0  0  0  0  0  0  0  0999 V2000
    6.4357    0.0538   -6.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393    0.2168   -5.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1372    1.2265   -4.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5965    0.8107   -2.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787    0.5499   -2.7455 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6077    0.2532   -4.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -0.5810   -4.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742   -0.5470   -1.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -0.4891   -1.6441 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9281   -1.0291   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725   -0.0915    0.0525 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1413   -0.1480    1.4511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3104   -1.5684    1.8161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0797   -2.1610    0.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390   -1.6097    3.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445   -2.5798    3.8536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343   -0.5411    3.2777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6454   -0.6146    4.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494   -0.9685    2.4078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8422   -2.2776    2.8497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876   -3.1388    1.8001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6974   -3.0427    1.6565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2047   -3.9336    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8796   -5.3918    0.9845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3245   -6.2468   -0.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3708   -5.5591    1.1725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0932   -6.9036    1.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8464   -4.5587    2.1986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4064   -4.6494    2.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6182    0.0214    2.5242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1859    0.0730    3.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530    1.4341    2.1349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2317    2.3585    2.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    1.9015    2.9656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3833    2.1277    4.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253    0.9026    2.9386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7135    1.3604    4.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334    0.8862    1.5099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6015    2.2929    0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    2.2752   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449    1.3005   -0.3085 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4013    1.8120    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    0.9972   -1.7099 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2423    1.7040   -2.1536 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9674    2.8714   -3.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3197    0.6477   -6.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377   -0.6741   -6.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2277    1.3242   -4.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7319    2.2063   -4.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    1.5621   -1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146   -0.1042   -2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492   -1.4765   -4.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954   -0.9013   -5.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725   -1.0534   -2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349   -0.9922    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063   -2.0723   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318   -0.3240   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980    0.1338    2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789   -2.1912    1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1257   -3.1202    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8846   -1.5531    4.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1509   -1.0056    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8016   -2.8710    0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2905   -3.7991    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8113   -3.6475   -0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4006   -5.6978    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9622   -7.1296    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8510   -5.4380    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1509   -6.9049    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146   -4.8208    3.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365   -4.1388    3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417   -0.2877    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4393    0.2059    4.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066    1.4642    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8219    1.9213    3.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292    2.8923    2.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1290    2.7563    4.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564    2.3779    3.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587    0.7042    4.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596    1.3651    5.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805    0.5480    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874    2.9190    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096    2.8036    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422    1.9914   -1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    3.2888   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0271    1.8617    1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    2.8305    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947    1.1801    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740    1.0952   -2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    2.0974   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998    3.3556   -3.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501    3.6249   -2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    2.5560   -3.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
 43 41  1  0
 15 13  1  0
 30 31  1  0
 13 12  1  0
 12 58  1  1
 38 12  1  0
 11 57  1  6
  2  7  1  0
 41 42  1  1
  7  6  1  0
 38 81  1  6
 43  9  1  0
 38 39  1  0
 12 11  1  0
 40 39  1  0
  9  8  1  0
  5 44  1  0
 44 43  1  0
  2  1  2  3
 44 45  1  0
 36 34  1  0
 17 18  1  1
 36 17  1  0
 34 35  1  0
 34 32  1  0
 32 33  1  0
 19 20  1  0
 17 19  1  0
 43 89  1  6
  5  4  1  0
  9 54  1  6
 19 30  1  0
 13 14  1  0
  4  3  1  0
 15 16  2  0
 36 37  1  1
 32 30  1  0
 40 41  1  0
  3  2  1  0
 41 11  1  0
 36 38  1  0
 17 15  1  0
 11 10  1  0
 10  9  1  0
 21 28  1  0
 28 26  1  0
 26 24  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 24 25  1  0
 26 27  1  0
 28 29  1  0
  5  6  1  6
  5  8  1  0
 21 20  1  0
 31 73  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  7 52  1  0
  7 53  1  0
 13 59  1  1
 39 82  1  0
 39 83  1  0
 34 76  1  6
 32 74  1  6
 19 62  1  6
 30 72  1  6
 37 78  1  0
 37 79  1  0
 37 80  1  0
 40 84  1  0
 40 85  1  0
 10 55  1  0
 10 56  1  0
 42 86  1  0
 42 87  1  0
 42 88  1  0
 44 90  1  1
 45 91  1  0
 45 92  1  0
 45 93  1  0
 18 61  1  0
 35 77  1  0
 33 75  1  0
 14 60  1  0
 21 63  1  6
 24 66  1  1
 25 67  1  0
 26 68  1  6
 27 69  1  0
 28 70  1  1
 29 71  1  0
 23 64  1  0
 23 65  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       6.436   0.054  -6.248  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.739   0.217  -5.112  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.137   1.226  -4.068  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.596   0.811  -2.705  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.079   0.550  -2.745  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.608   0.253  -4.065  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.506  -0.581  -4.788  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.774  -0.547  -1.855  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.367  -0.489  -1.644  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.928  -1.029  -0.283  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.773  -0.092   0.053  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.141  -0.148   1.451  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.310  -1.568   1.816  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.080  -2.161   0.774  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.139  -1.610   3.089  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.044  -2.580   3.854  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.234  -0.541   3.278  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.645  -0.615   4.656  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.449  -0.969   2.408  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.842  -2.278   2.850  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.288  -3.139   1.800  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.697  -3.043   1.657  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.205  -3.934   0.661  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.880  -5.392   0.985  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.324  -6.247  -0.069  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.371  -5.559   1.173  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.093  -6.904   1.594  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.846  -4.559   2.199  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.406  -4.649   2.248  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.618   0.021   2.524  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.186   0.073   3.844  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.153   1.434   2.135  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.232   2.358   2.355  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.939   1.902   2.966  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.383   2.128   4.312  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.725   0.903   2.939  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.714   1.360   4.029  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.033   0.886   1.510  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.602   2.293   0.998  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.161   2.275  -0.340  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.345   1.301  -0.309  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.401   1.812   0.702  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.956   0.997  -1.710  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.242   1.704  -2.154  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.967   2.871  -3.092  0.00  0.00           C+0
HETATM   46  H   UNK     0       7.320   0.648  -6.460  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.138  -0.674  -6.997  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.228   1.324  -4.014  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.732   2.206  -4.344  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.853   1.562  -1.949  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.115  -0.104  -2.384  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.749  -1.476  -4.205  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.995  -0.901  -5.702  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.873  -1.053  -2.445  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.735  -0.992   0.456  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.606  -2.072  -0.363  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.032  -0.324  -0.666  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.898   0.134   2.189  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.579  -2.191   1.972  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.126  -3.120   0.976  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.885  -1.553   4.812  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.151  -1.006   1.356  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.802  -2.871   0.853  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.290  -3.799   0.607  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.811  -3.648  -0.322  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.401  -5.698   1.900  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.962  -7.130   0.148  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.851  -5.438   0.214  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.151  -6.905   1.857  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.215  -4.821   3.198  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.136  -4.139   3.045  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.442  -0.288   1.872  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.439   0.206   4.473  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.907   1.464   1.069  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.822   1.921   3.007  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.629   2.892   2.620  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.129   2.756   4.243  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.356   2.378   3.844  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.159   0.704   4.092  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.160   1.365   5.030  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.781   0.548   0.780  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.487   2.919   0.847  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.010   2.804   1.748  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.542   1.991  -1.134  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.503   3.289  -0.581  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.027   1.862   1.728  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.717   2.830   0.449  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.295   1.180   0.727  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.174   1.095  -2.476  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.783   2.097  -1.290  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.900   3.356  -3.396  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.350   3.625  -2.591  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.437   2.556  -3.996  0.00  0.00           H+0
CONECT    1    2   46   47                                                  
CONECT    2    7    1    3                                                  
CONECT    3    4    2   48   49                                             
CONECT    4    5    3   50   51                                             
CONECT    5   44    4    6    8                                             
CONECT    6    7    5                                                       
CONECT    7    2    6   52   53                                             
CONECT    8    9    5                                                       
CONECT    9   43    8   54   10                                             
CONECT   10   11    9   55   56                                             
CONECT   11   57   12   41   10                                             
CONECT   12   13   58   38   11                                             
CONECT   13   15   12   14   59                                             
CONECT   14   13   60                                                       
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   18   36   19   15                                             
CONECT   18   17   61                                                       
CONECT   19   20   17   30   62                                             
CONECT   20   19   21                                                       
CONECT   21   28   22   20   63                                             
CONECT   22   23   21                                                       
CONECT   23   24   22   64   65                                             
CONECT   24   26   23   25   66                                             
CONECT   25   24   67                                                       
CONECT   26   28   24   27   68                                             
CONECT   27   26   69                                                       
CONECT   28   21   26   29   70                                             
CONECT   29   28   71                                                       
CONECT   30   31   19   32   72                                             
CONECT   31   30   73                                                       
CONECT   32   34   33   30   74                                             
CONECT   33   32   75                                                       
CONECT   34   36   35   32   76                                             
CONECT   35   34   77                                                       
CONECT   36   34   17   37   38                                             
CONECT   37   36   78   79   80                                             
CONECT   38   12   81   39   36                                             
CONECT   39   38   40   82   83                                             
CONECT   40   39   41   84   85                                             
CONECT   41   43   42   40   11                                             
CONECT   42   41   86   87   88                                             
CONECT   43   41    9   44   89                                             
CONECT   44    5   43   45   90                                             
CONECT   45   44   91   92   93                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   21                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   37                                                            
CONECT   79   37                                                            
CONECT   80   37                                                            
CONECT   81   38                                                            
CONECT   82   39                                                            
CONECT   83   39                                                            
CONECT   84   40                                                            
CONECT   85   40                                                            
CONECT   86   42                                                            
CONECT   87   42                                                            
CONECT   88   42                                                            
CONECT   89   43                                                            
CONECT   90   44                                                            
CONECT   91   45                                                            
CONECT   92   45                                                            
CONECT   93   45                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  198    0
END

RDKit          3D

93 99  0  0  0  0  0  0  0  0999 V2000
    6.4357    0.0538   -6.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393    0.2168   -5.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1372    1.2265   -4.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5965    0.8107   -2.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7742   -0.5470   -1.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -0.4891   -1.6441 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7725   -0.0915    0.0525 C   0  0  1  0  0  0  0  0  0  0  0  0
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 24 66  1  1
 25 67  1  0
 26 68  1  6
 27 69  1  0
 28 70  1  1
 29 71  1  0
 23 64  1  0
 23 65  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₈O₁₃

Average Mass

640.7230 Da

Monoisotopic Mass

640.30949 Da

IUPAC Name

(1'S,2R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,14'S,15'S,16'S,17'S,18'R,20'S)-14',15',16',18',20'-pentahydroxy-7',9',13'-trimethyl-5-methylidene-17'-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-19'-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C(=O)[C@]2(O[H])[C@@]([H])(O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])[C@]4([H])O[C@@]5(OC([H])([H])C(=C([H])[H])C([H])([H])C5([H])[H])[C@@]([H])(C([H])([H])[H])[C@]34[H])[C@]12[H]

InChI Identifier

InChI=1S/C32H48O13/c1-12-5-8-31(43-10-12)13(2)19-17(45-31)9-15-18-14(6-7-29(15,19)3)30(4)25(39)22(36)23(37)27(32(30,41)26(40)21(18)35)44-28-24(38)20(34)16(33)11-42-28/h13-25,27-28,33-39,41H,1,5-11H2,2-4H3/t13-,14-,15-,16+,17-,18+,19-,20-,21-,22+,23-,24+,25+,27-,28-,29-,30-,31+,32-/m0/s1

InChI Key

FNMDDCKYYLUPCV-ZQWIOMDRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Rohdea chinensis	JEOL database	Liu, C.-X., et al, Magn. Reson. Chem. 50, 320 (2012)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.62	ALOGPS
logP	-1.3	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	11.46	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	215.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	152.67 m³·mol⁻¹	ChemAxon
Polarizability	67.06 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Liu, C.-X., et al. (2012). Liu, C.-X., et al, Magn. Reson. Chem. 50, 320 (2012). Mag. Reson. Chem..

Showing NP-Card for tupisteroide A (NP0041901)

MOL for NP0041901 (tupisteroide A)

3D MOL for NP0041901 (tupisteroide A)

3D SDF for NP0041901 (tupisteroide A)

3D-SDF for NP0041901 (tupisteroide A)

PDB for NP0041901 (tupisteroide A)

3D PDB for NP0041901 (tupisteroide A)

SMILES for NP0041901 (tupisteroide A)

INCHI for NP0041901 (tupisteroide A)

Structure for NP0041901 (tupisteroide A)

3D Structure for NP0041901 (tupisteroide A)